Improving the Efficiency of Organic Solar Cells via the Molecular Engineering of Simple Fused Non-Fullerene Acceptors

The development of novel non-fullerene small-molecule acceptors (NFAs) with a simple chemical structure for high-performance organic solar cells (OSCs) remains an urgent research challenge to enable their upscaling and commercialization. In this work, we report on the synthesis and comprehensive investigation of two new acceptor molecules (BTPT-OD and BTPT-4F-OD), which have one of the simplest fused structures among the Y series of NFAs, along with the medium energy bandgap (1.85 eV–1.94 eV) and strong absorption in the visible and near-IR spectral range (700–950 nm). The novel NFAs have high thermal stability, good solubility combined with a high degree of crystallinity, and deep-lying levels of the lowest unoccupied molecular orbital (up to −3.94 eV). The BTPT-OD with indan-1-one-3-dicyanvinyl terminal acceptor group is superior to its counterpart BTPT-4F-OD with 5,6-difluorindan-1-one-3-dicyanvinyl group both in the number of synthetic steps and in the photovoltaic performance in OSCs. PM6:BTPT-OD systems exhibit superior photovoltaic performance due to the higher charge mobility and degree of photoresponsiveness, faster carrier extraction, and longer carrier lifetime. As a result, BTPT-OD has almost two times higher photovoltaic performance with PM6 as a donor material due to the higher J SC and FF than BTPT-4F-OD systems. The results obtained indicate that further development of OSCs can be well achieved through a rational molecular design.